4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[ethyl(phenyl)carbamoyl]-4-oxobutanoic acid

C22H24N2O4 — CID 68510211

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[ethyl(phenyl)carbamoyl]-4-oxobutanoic acid
SMILESCCN(C(=O)C(CC(=O)N1CCc2ccccc2C1)C(=O)O)c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-2-24(18-10-4-3-5-11-18)21(26)19(22(27)28)14-20(25)23-13-12-16-8-6-7-9-17(16)15-23/h3-11,19H,2,12-15H2,1H3,(H,27,28)
InChIKeyGABYVSBMDKJTEQ-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.72
Rot. Bonds6

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[ethyl(phenyl)carbamoyl]-4-oxobutanoic acid

4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[ethyl(phenyl)carbamoyl]-4-oxobutanoic acid (PubChem CID 68510211) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[ethyl(phenyl)carbamoyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[ethyl(phenyl)carbamoyl]-4-oxobutanoic acid
PubChem CID68510211
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[ethyl(phenyl)carbamoyl]-4-oxobutanoic acid
SMILESCCN(C(=O)C(CC(=O)N1CCc2ccccc2C1)C(=O)O)c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-2-24(18-10-4-3-5-11-18)21(26)19(22(27)28)14-20(25)23-13-12-16-8-6-7-9-17(16)15-23/h3-11,19H,2,12-15H2,1H3,(H,27,28)
InChIKeyGABYVSBMDKJTEQ-UHFFFAOYSA-N
XLogP2.72
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid
CID 41244365
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
CID 109024426
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108998886
2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27071730
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid
CID 61010043
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)acetamide
CID 113169787
2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8005837
3-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109023028

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[ethyl(phenyl)carbamoyl]-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[ethyl(phenyl)carbamoyl]-4-oxobutanoic acid (CID 68510211) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[ethyl(phenyl)carbamoyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[ethyl(phenyl)carbamoyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[ethyl(phenyl)carbamoyl]-4-oxobutanoic acid is CCN(C(=O)C(CC(=O)N1CCc2ccccc2C1)C(=O)O)c1ccccc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[ethyl(phenyl)carbamoyl]-4-oxobutanoic acid?
The InChIKey is GABYVSBMDKJTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-2-24(18-10-4-3-5-11-18)21(26)19(22(27)28)14-20(25)23-13-12-16-8-6-7-9-17(16)15-23/h3-11,19H,2,12-15H2,1H3,(H,27,28).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[ethyl(phenyl)carbamoyl]-4-oxobutanoic acid?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[ethyl(phenyl)carbamoyl]-4-oxobutanoic acid has a molecular weight of 380.44 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[ethyl(phenyl)carbamoyl]-4-oxobutanoic acid is sourced from PubChem (CID 68510211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).